5-bromo-2-iodobenzamide

• ChemBase ID: 79183
• Molecular Formular: C7H5BrINO
• Molecular Mass: 325.92917
• Monoisotopic Mass: 324.85992379
• SMILES: Brc1cc(c(cc1)I)C(=O)N
• Canonical SMILES: Brc1ccc(c(c1)C(=O)N)I
• InChI: InChI=1S/C7H5BrINO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)
• InChIKey: PSQDNPRLSXTGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-iodobenzamide
• IUPAC Traditional name: 5-bromo-2-iodobenzamide
• Synonyms: 5-Bromo-2-iodobenzamide

Database IDs

• CAS Number: 289039-20-9
• MDL Number: MFCD00672947
• PubChem SID: 162043946
• PubChem CID: 40428781

CALCULATED PROPERTIES

• Acid pKa: 12.8720875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.521583
• LogD (pH = 7.4): 2.5215845
• Log P: 2.5215833
• Molar Refractivity: 56.1217 cm^3
• Polarizability: 21.553072 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%